Raman and X-ray absorption near edge structure spectroscopy of BaTiO3 and DyFeO3 from first principles

Thursday 21 Aug 2025, 11:00 → 12:00 Europe/Zurich

OVGA/200

I will present recent and ongoing first-principles spectroscopy studies of perovskite oxides conducted in collaboration with colleagues at this institute and other partners. Highlights includes our Phys. Rev. B 108, 235171 (2023) paper on BaTiO₃ study employed Hubbard-corrected density-functional theory with first-principles onsite U and intersite V parameters, demonstrating that the combined U+V approach preserves Ti–O hybridization, stabilizes the rhombohedral phase, and yields Raman spectra in close agreement with experiment. I will also share progress on our ongoing collaboration on DyFeO₃ oxygen K-edge X-ray absorption spectra, where orbital-resolved DFT+U calculations have reproduced key spectral features of the experimental spectrum that are missed by the  convetional DFT+U method. Beyond research, I will showcase the vital role my collaborators have played in the success of the African School on Electronic Structure Methods and Applications (ASESMA) and the ASESMANET network. Their sustained contributions to training, mentoring, and collaborative projects have helped establish a vibrant African community in computational materials sciences.